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38 #ifndef INTEGRALS_1EL_HEADER
39 #define INTEGRALS_1EL_HEADER
Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
Code for 1-electron integrals, computation of kinetic-energy matrix T.
int noOfBasisFuncs
Definition: basisinfo.h:120
Constants for the number pi and some related numbers like sqrt(pi).
Memory allocation/deallocation routines.
#define LOG_CAT_ERROR
Definition: output.h:47
double ergo_real
Definition: realtype.h:69
int compute_T_matrix_full(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_kinetic.cc:284
Definition: basisinfo.h:112
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:51
int compute_h_core_matrix_full(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, int nAtoms, const Atom *atomList, ergo_real *result, ergo_real threshold)
Definition: integrals_1el.cc:59
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
void print(int area, const char *routine)
Definition: utilities.h:111
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Basic OS access utilities.
#define LOG_CAT_INFO
Definition: output.h:49
Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
Code for setting up basis functions starting from shells.
#define LOG_AREA_INTEGRALS
Definition: output.h:60
int compute_h_core_matrix_full(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, int nAtoms, const Atom *atomList, ergo_real *result, ergo_real threshold)
Definition: integrals_1el.cc:59
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
int compute_V_matrix_full(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_potential.cc:1570
Time-measuring class.
Definition: utilities.h:80
Functionality for writing output messages to a text file.